ACETIC ACID, [2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5065435

Structure

InChI Key QXQMENSTZKYZCE-UHFFFAOYSA-N
Smiles CCC(C)(C)c1cc(c(OCC(=O)[O-])cc1)C(C)(C)CC
InChI
InChI=1S/C18H28O3/c1-7-17(3,4)13-9-10-15(21-12-16(19)20)14(11-13)18(5,6)8-2/h9-11H,7-8,12H2,1-6H3,(H,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O3
Molecular Weight 292.2
AlogP 4.53
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 46.53
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 13402-96-5
NORMAN SUSDAT
PubChem 83411
ChemSpider 75265.0
CONTENTS